Tebupirimfos_CONF113_water

Title:	Tebupirimfos_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392913
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF113_water
S	1.758181	0.075740	1.933809
P	1.863298	-0.333514	0.063774
O	2.056229	0.873167	-0.947205
O	0.545375	-1.041786	-0.572125
O	2.965091	-1.366587	-0.417965
N	-3.019739	-1.248069	-0.327403
N	-2.415555	0.994769	-0.005636
C	-4.786848	0.378955	0.053596
C	-5.258949	-0.178550	1.402323
C	-5.598005	-0.262237	-1.075879
C	-5.015332	1.887948	0.028295
C	-3.320027	0.032250	-0.110442
C	2.788524	2.086416	-0.616266
C	-0.741170	-0.624576	-0.378827
C	-1.747454	-1.573641	-0.454291
C	-1.134107	0.678865	-0.142011
C	4.274658	1.806943	-0.580460
C	2.400185	3.107046	-1.660411
C	3.394673	-2.494633	0.376764
C	4.873767	-2.386034	0.635965
H	-6.313762	0.056569	1.555908
H	-4.697043	0.256312	2.231182
H	-5.149314	-1.262227	1.452337
H	-5.265281	0.089205	-2.054458
H	-5.526985	-1.348803	-1.065715
H	-6.651515	0.002327	-0.970502
H	-6.082789	2.092826	0.125918
H	-4.679568	2.334551	-0.908583
H	-4.507162	2.399537	0.844845
H	2.449879	2.422837	0.367165
H	-1.507881	-2.616750	-0.632289
H	-0.427416	1.497100	-0.068901
H	4.624570	1.405264	-1.532157
H	4.811939	2.735291	-0.386754
H	4.541565	1.107283	0.212840
H	2.718599	2.801275	-2.657929
H	2.879888	4.058162	-1.431373
H	1.322609	3.272829	-1.672942
H	2.838844	-2.531345	1.314745
H	3.151228	-3.389916	-0.193423
H	5.108240	-1.502140	1.229213
H	5.206010	-3.262477	1.192017
H	5.441367	-2.344745	-0.293184

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.917177
P2	O4	1.625711
P2	O3	1.585995
P2	O5	1.585326
O3	C13	1.455249
O4	C14	1.366245
O5	C19	1.445207
N6	C12	1.332840
N6	C15	1.319396
N7	C16	1.326839
N7	C12	1.324952
C8	C11	1.526403
C8	C12	1.516139
C8	C9	1.533870
C8	C10	1.531279
C9	H21	1.091558
C9	H23	1.090356
C9	H22	1.091719
C10	H25	1.088932
C10	H26	1.091321
C10	H24	1.091711
C11	H27	1.091316
C11	H29	1.089364
C11	H28	1.090840
C13	H30	1.093159
C13	C17	1.512608
C13	C18	1.510871
C14	C15	1.385289
C14	C16	1.381825
C15	H31	1.084968
C16	H32	1.083635
C17	H35	1.090912
C17	H34	1.089965
C17	H33	1.090647
C18	H36	1.090837
C18	H38	1.090326
C18	H37	1.089585
C19	C20	1.505556
C19	H40	1.088995
C19	H39	1.090918
C20	H41	1.090041
C20	H42	1.089831
C20	H43	1.089584

Solvation input


CPCM Dielectric	-0.02223726Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18549693	Eh
Nuclear Repulsion	1986.35313602	Eh
Electronic Energy	-3570.53863295	Eh
One Electron Energy	-6121.82319046	Eh
Two Electron Energy	2551.28455751	Eh
Potential Energy	-3163.11584382	Eh
Kinetic Energy	1578.93034689	Eh
Virial Ratio	2.00332830
Dispersion correction	-0.020495785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19978	8.82051	1.62072
y	7.91224	-8.00392	-0.09168
z	-2.93132	2.34946	-0.58186
μ [Debye]			4.38319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18549693	Eh
Final Single Point Energy	-1584.20599272
CPCM Dielectric	-0.02223726	Eh
Nuclear Repulsion	1986.35313602	Eh
Dispersion correction	-0.020495785	Eh

Report data

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